1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide

C20H42IN5O2 — CID 111717919

IUPAC1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C20H41N5O2.HI/c1-5-22-20(24-12-10-18(16(3)4)27-6-2)23-11-8-14-25-13-7-9-17(15-25)19(21)26;/h16-18H,5-15H2,1-4H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyQLMQNBKJNVPFJO-UHFFFAOYSA-N
MW511.49 g/mol
LogP2.20
Rot. Bonds12

About 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 111717919) has the molecular formula C20H42IN5O2 and a molecular weight of 511.49 g/mol. Its IUPAC name is 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID111717919
Molecular FormulaC20H42IN5O2
Molecular Weight511.49 g/mol
Exact Mass511.24
IUPAC Name1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C20H41N5O2.HI/c1-5-22-20(24-12-10-18(16(3)4)27-6-2)23-11-8-14-25-13-7-9-17(15-25)19(21)26;/h16-18H,5-15H2,1-4H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyQLMQNBKJNVPFJO-UHFFFAOYSA-N
XLogP2.20
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.49
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111718875
1-[3-[[(4-cyclopentylbutylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111608860
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111370658
1-[3-[[ethylamino-(1-methoxypropan-2-ylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111235615
1-[3-[[(cyclohexylamino)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110957961
1-[3-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111395521
1-[3-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]propyl]piperidine-3-carboxamide
CID 111699719
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111717687
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863
1-[3-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111677012
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
1-[3-[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111154330

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 111717919) is 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide is CCN/C(=N\CCCN1CCCC(C(N)=O)C1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is QLMQNBKJNVPFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O2.HI/c1-5-22-20(24-12-10-18(16(3)4)27-6-2)23-11-8-14-25-13-7-9-17(15-25)19(21)26;/h16-18H,5-15H2,1-4H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 511.49 g/mol, XLogP of 2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111717919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).